Verificación de la asignación espectral de productos naturales marinos novedosos a través del método DP4+.

PRIETO IVÁN; LAURA SCHEJTER; CARLOS PÉREZ; JORGE PALERMO

Conferencia; LatinXChem Online Twitter Conference 2020; 2020

Marine natural products are a rich, diverse, and largely untapped sourceof new compounds. In recent years, advancements in computational methods have led tothe development of new tools that have made it possible to reduce errorin spectral assignments, a common obstacle in chemical research. The DP4+ statistical method is an accessible and eff ective tool forcomparing experimental data with computer-generated spectra, whichhas been shown to accurately predict correct structures.Four new structures were isolated and assigned both computationally and experimentally.Samples were collected at Burdwood bank (octocoralls and sponges).The DP4+ method revealed the correct structures exhibiting a 100% probability. Results for each structure were conclusive. Spectroscopic data confirmed in silico results. Calculated mean errors for the steroid are small for both structures, as only a small part of the molecule isaff ected by changing the configuration of carbon 16.All four compounds showed promising results in the bioassays, comparable to the referencecompounds. However, the minimum inhibitory concentrations have yet to be tested.